(1S,5S)-6,7-dichlorobicyclo[3.2.0]heptan-2-one

C7H8Cl2O — CID 10726026

IUPAC(1S,5S)-6,7-dichlorobicyclo[3.2.0]heptan-2-one
SMILESO=C1CC[C@@H]2C(Cl)C(Cl)[C@H]12
InChIInChI=1S/C7H8Cl2O/c8-6-3-1-2-4(10)5(3)7(6)9/h3,5-7H,1-2H2/t3-,5-,6?,7?/m0/s1
InChIKeyNZGNBDMHDWBPFO-HXTBROQFSA-N
MW179.05 g/mol
LogP1.81
Rot. Bonds

About (1S,5S)-6,7-dichlorobicyclo[3.2.0]heptan-2-one

(1S,5S)-6,7-dichlorobicyclo[3.2.0]heptan-2-one (PubChem CID 10726026) has the molecular formula C7H8Cl2O and a molecular weight of 179.05 g/mol. Its IUPAC name is (1S,5S)-6,7-dichlorobicyclo[3.2.0]heptan-2-one.

Molecular Properties

Compound Name(1S,5S)-6,7-dichlorobicyclo[3.2.0]heptan-2-one
PubChem CID10726026
Molecular FormulaC7H8Cl2O
Molecular Weight179.05 g/mol
Exact Mass178.00
IUPAC Name(1S,5S)-6,7-dichlorobicyclo[3.2.0]heptan-2-one
SMILESO=C1CC[C@@H]2C(Cl)C(Cl)[C@H]12
InChIInChI=1S/C7H8Cl2O/c8-6-3-1-2-4(10)5(3)7(6)9/h3,5-7H,1-2H2/t3-,5-,6?,7?/m0/s1
InChIKeyNZGNBDMHDWBPFO-HXTBROQFSA-N
XLogP1.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.05
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,6S,7S)-tricyclo[5.3.0.02,6]decane-3,10-dione
CID 2752996
(1S,5R,6S)-6-methylbicyclo[3.1.0]hexan-2-one
CID 58906730
(3aS,3bR,6aS,7aR)-7-methyl-3,3a,3b,4,5,6a,7,7a-octahydro-2H-cyclopenta[a]pentalene-1,6-dione
CID 12882597
(1R,5R,6R)-6-ethenylbicyclo[3.1.0]hexan-2-one
CID 12534165
(6S)-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
CID 66902185
(3aS,5aS,8aS,8bS)-1,2,3a,4,5,5a,7,8,8a,8b-decahydro-as-indacene-3,6-dione
CID 102156488
(1R,2S,6R,7S)-3-oxatricyclo[5.3.0.02,6]decan-8-one
CID 15732126
6-propylbicyclo[3.1.0]hexan-2-one
CID 69061464
(1S,5S)-6-[(E)-3-methylbut-1-enyl]bicyclo[3.1.0]hexan-2-one
CID 131241231
(4aS,4bS,8aR,8bR)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
CID 100937087
2,3-dichlorocyclopentan-1-one
CID 21455131
(4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
CID 98159453

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-6,7-dichlorobicyclo[3.2.0]heptan-2-one?
The IUPAC name of (1S,5S)-6,7-dichlorobicyclo[3.2.0]heptan-2-one (CID 10726026) is (1S,5S)-6,7-dichlorobicyclo[3.2.0]heptan-2-one.
What is the SMILES notation for (1S,5S)-6,7-dichlorobicyclo[3.2.0]heptan-2-one?
The canonical SMILES for (1S,5S)-6,7-dichlorobicyclo[3.2.0]heptan-2-one is O=C1CC[C@@H]2C(Cl)C(Cl)[C@H]12.
What is the InChIKey of (1S,5S)-6,7-dichlorobicyclo[3.2.0]heptan-2-one?
The InChIKey is NZGNBDMHDWBPFO-HXTBROQFSA-N. The full InChI is InChI=1S/C7H8Cl2O/c8-6-3-1-2-4(10)5(3)7(6)9/h3,5-7H,1-2H2/t3-,5-,6?,7?/m0/s1.
What are the key properties of (1S,5S)-6,7-dichlorobicyclo[3.2.0]heptan-2-one?
(1S,5S)-6,7-dichlorobicyclo[3.2.0]heptan-2-one has a molecular weight of 179.05 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6,7-dichlorobicyclo[3.2.0]heptan-2-one is sourced from PubChem (CID 10726026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).